REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jre_1_E DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.709 174.700 0.015 0.000 1.109 12 T CA 0.000 62.111 62.100 0.018 0.000 1.349 12 T CB 0.000 68.883 68.868 0.026 0.000 0.612 13 N N -0.579 118.130 118.700 0.017 0.000 2.226 13 N HA 0.057 4.798 4.740 0.002 0.000 0.244 13 N C -1.430 174.088 175.510 0.013 0.000 1.449 13 N CA 0.070 53.128 53.050 0.012 0.000 1.568 13 N CB 0.363 38.856 38.487 0.009 0.000 1.272 13 N HN 0.254 nan 8.380 nan 0.000 0.782 14 L N 2.757 123.991 121.223 0.019 0.000 2.341 14 L HA 0.538 4.879 4.340 0.002 0.000 0.278 14 L C -0.153 176.738 176.870 0.036 0.000 1.005 14 L CA -0.873 53.979 54.840 0.020 0.000 0.818 14 L CB 1.777 43.847 42.059 0.019 0.000 1.259 14 L HN 0.009 nan 8.230 nan 0.000 0.418 15 L N 2.177 123.417 121.223 0.028 0.000 2.436 15 L HA 0.181 4.522 4.340 0.002 0.000 0.265 15 L C -0.032 176.877 176.870 0.065 0.000 1.168 15 L CA -0.051 54.818 54.840 0.048 0.000 0.815 15 L CB 0.341 42.414 42.059 0.024 0.000 1.109 15 L HN 0.482 nan 8.230 nan 0.000 0.462 16 Y N 1.761 122.059 120.300 -0.004 0.000 2.411 16 Y HA 0.307 4.858 4.550 0.002 0.000 0.333 16 Y C 0.336 176.234 175.900 -0.004 0.000 1.186 16 Y CA 0.232 58.330 58.100 -0.004 0.000 1.381 16 Y CB 0.894 39.352 38.460 -0.003 0.000 1.273 16 Y HN 0.647 nan 8.280 nan 0.000 0.546 17 T N 5.948 119.849 114.554 -1.090 0.000 3.047 17 T HA 0.311 4.662 4.350 0.002 0.000 0.340 17 T C 0.031 174.236 174.700 -0.825 0.000 1.421 17 T CA -0.844 60.746 62.100 -0.850 0.000 1.090 17 T CB 0.928 69.588 68.868 -0.347 0.000 1.292 17 T HN 0.795 nan 8.240 nan 0.000 0.480 18 R N 1.992 122.170 120.500 -0.537 0.000 2.346 18 R HA 0.098 4.439 4.340 0.002 0.000 0.199 18 R C 0.813 177.028 176.300 -0.143 0.000 1.015 18 R CA -0.122 55.835 56.100 -0.238 0.000 1.058 18 R CB -0.124 30.118 30.300 -0.098 0.000 0.921 18 R HN 0.371 nan 8.270 nan 0.000 0.475 19 N N 1.737 120.336 118.700 -0.169 0.000 2.438 19 N HA -0.087 4.654 4.740 0.002 0.000 0.267 19 N C 0.089 175.558 175.510 -0.068 0.000 1.222 19 N CA 0.357 53.347 53.050 -0.101 0.000 0.930 19 N CB 1.032 39.459 38.487 -0.100 0.000 1.083 19 N HN -0.007 nan 8.380 nan 0.000 0.476 20 D N 2.098 122.472 120.400 -0.042 0.000 2.315 20 D HA -0.093 4.548 4.640 0.002 0.000 0.211 20 D C 0.263 176.551 176.300 -0.019 0.000 0.977 20 D CA 0.623 54.610 54.000 -0.023 0.000 0.894 20 D CB 0.278 41.068 40.800 -0.017 0.000 0.910 20 D HN 0.288 nan 8.370 nan 0.000 0.490 21 V N 1.206 121.105 119.914 -0.026 0.000 2.694 21 V HA -0.048 4.073 4.120 0.002 0.000 0.306 21 V C 0.806 176.891 176.094 -0.014 0.000 1.054 21 V CA -0.170 62.118 62.300 -0.020 0.000 1.161 21 V CB 0.817 32.625 31.823 -0.025 0.000 0.916 21 V HN 0.264 nan 8.190 nan 0.000 0.490 22 S N 2.512 118.207 115.700 -0.008 0.000 2.549 22 S HA 0.028 4.499 4.470 0.002 0.000 0.286 22 S C 0.721 175.320 174.600 -0.002 0.000 1.314 22 S CA -0.308 57.891 58.200 -0.002 0.000 1.062 22 S CB 0.545 63.745 63.200 -0.002 0.000 0.865 22 S HN 0.737 nan 8.310 nan 0.000 0.498 23 D N 2.360 122.763 120.400 0.004 0.000 2.203 23 D HA -0.138 4.503 4.640 0.002 0.000 0.199 23 D C 1.980 178.281 176.300 0.001 0.000 0.997 23 D CA 1.744 55.747 54.000 0.005 0.000 0.863 23 D CB -0.343 40.465 40.800 0.013 0.000 0.928 23 D HN 0.609 nan 8.370 nan 0.000 0.458 24 S N -0.013 115.688 115.700 0.001 0.000 2.343 24 S HA -0.254 4.217 4.470 0.002 0.000 0.219 24 S C 1.960 176.558 174.600 -0.004 0.000 1.033 24 S CA 1.610 59.809 58.200 -0.001 0.000 1.014 24 S CB -0.236 62.963 63.200 -0.001 0.000 0.915 24 S HN 0.135 nan 8.310 nan 0.000 0.435 25 E N 1.003 121.199 120.200 -0.006 0.000 2.077 25 E HA -0.112 4.239 4.350 0.002 0.000 0.193 25 E C 2.074 178.666 176.600 -0.012 0.000 0.989 25 E CA 1.545 57.939 56.400 -0.010 0.000 0.800 25 E CB -0.235 29.458 29.700 -0.011 0.000 0.746 25 E HN 0.576 nan 8.360 nan 0.000 0.452 26 K N 0.276 120.668 120.400 -0.013 0.000 2.001 26 K HA -0.196 4.125 4.320 0.002 0.000 0.214 26 K C 2.253 178.845 176.600 -0.013 0.000 1.050 26 K CA 1.963 58.240 56.287 -0.016 0.000 0.934 26 K CB -0.228 32.262 32.500 -0.016 0.000 0.718 26 K HN 0.046 nan 8.250 nan 0.000 0.443 27 K N 0.404 120.798 120.400 -0.009 0.000 2.113 27 K HA -0.172 4.150 4.320 0.002 0.000 0.208 27 K C 2.247 178.842 176.600 -0.008 0.000 1.047 27 K CA 1.349 57.632 56.287 -0.007 0.000 0.928 27 K CB -0.210 32.288 32.500 -0.003 0.000 0.716 27 K HN 0.194 nan 8.250 nan 0.000 0.446 28 A N 1.036 123.851 122.820 -0.009 0.000 1.858 28 A HA -0.162 4.160 4.320 0.002 0.000 0.216 28 A C 2.288 179.865 177.584 -0.013 0.000 1.190 28 A CA 2.102 54.133 52.037 -0.010 0.000 0.617 28 A CB -1.031 17.963 19.000 -0.009 0.000 0.827 28 A HN 0.257 nan 8.150 nan 0.000 0.443 29 T N -0.082 114.462 114.554 -0.016 0.000 2.708 29 T HA -0.134 4.218 4.350 0.002 0.000 0.266 29 T C 1.873 176.559 174.700 -0.023 0.000 1.037 29 T CA 1.635 63.722 62.100 -0.022 0.000 1.146 29 T CB -0.583 68.271 68.868 -0.025 0.000 0.865 29 T HN 0.143 nan 8.240 nan 0.000 0.435 30 V N 1.724 121.626 119.914 -0.021 0.000 2.380 30 V HA -0.178 3.943 4.120 0.002 0.000 0.251 30 V C 2.672 178.755 176.094 -0.018 0.000 1.063 30 V CA 1.709 63.996 62.300 -0.021 0.000 1.055 30 V CB -0.546 31.267 31.823 -0.016 0.000 0.657 30 V HN 0.472 nan 8.190 nan 0.000 0.455 31 E N 0.046 120.238 120.200 -0.014 0.000 2.072 31 E HA -0.171 4.180 4.350 0.002 0.000 0.190 31 E C 2.167 178.760 176.600 -0.011 0.000 0.982 31 E CA 1.111 57.505 56.400 -0.010 0.000 0.803 31 E CB -0.156 29.540 29.700 -0.006 0.000 0.755 31 E HN 0.469 nan 8.360 nan 0.000 0.453 32 L N 0.944 122.158 121.223 -0.015 0.000 2.042 32 L HA -0.176 4.166 4.340 0.002 0.000 0.210 32 L C 2.287 179.143 176.870 -0.024 0.000 1.076 32 L CA 1.367 56.197 54.840 -0.016 0.000 0.749 32 L CB -0.845 41.202 42.059 -0.019 0.000 0.893 32 L HN 0.121 nan 8.230 nan 0.000 0.432 33 L N 0.137 121.339 121.223 -0.035 0.000 1.994 33 L HA -0.194 4.148 4.340 0.002 0.000 0.208 33 L C 2.440 179.282 176.870 -0.048 0.000 1.071 33 L CA 1.627 56.434 54.840 -0.054 0.000 0.745 33 L CB -1.485 40.540 42.059 -0.057 0.000 0.892 33 L HN 0.398 nan 8.230 nan 0.000 0.431 34 N N -0.604 118.078 118.700 -0.029 0.000 2.272 34 N HA -0.184 4.558 4.740 0.002 0.000 0.185 34 N C 1.976 177.485 175.510 -0.002 0.000 1.014 34 N CA 0.843 53.883 53.050 -0.017 0.000 0.870 34 N CB -0.083 38.399 38.487 -0.009 0.000 0.975 34 N HN 0.346 nan 8.380 nan 0.000 0.433 35 R N 0.724 121.225 120.500 0.001 0.000 2.073 35 R HA -0.076 4.265 4.340 0.002 0.000 0.234 35 R C 2.112 178.438 176.300 0.043 0.000 1.134 35 R CA 1.149 57.260 56.100 0.018 0.000 0.952 35 R CB 0.003 30.311 30.300 0.014 0.000 0.850 35 R HN 0.264 nan 8.270 nan 0.000 0.433 36 Q N 0.059 119.878 119.800 0.032 0.000 2.050 36 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 36 Q C 2.322 178.379 176.000 0.095 0.000 0.980 36 Q CA 1.231 57.083 55.803 0.083 0.000 0.840 36 Q CB -0.524 28.174 28.738 -0.066 0.000 0.898 36 Q HN 0.195 nan 8.270 nan 0.000 0.424 37 V N 1.692 121.591 119.914 -0.024 0.000 2.278 37 V HA -0.289 3.833 4.120 0.002 0.000 0.251 37 V C 2.395 178.535 176.094 0.076 0.000 1.062 37 V CA 1.821 64.115 62.300 -0.011 0.000 1.038 37 V CB -0.649 31.156 31.823 -0.029 0.000 0.646 37 V HN 0.288 nan 8.190 nan 0.000 0.447 38 I N -0.669 119.940 120.570 0.064 0.000 2.226 38 I HA -0.313 3.858 4.170 0.002 0.000 0.245 38 I C 2.643 178.809 176.117 0.081 0.000 1.100 38 I CA 1.865 63.202 61.300 0.061 0.000 1.374 38 I CB -0.378 37.647 38.000 0.040 0.000 1.057 38 I HN 0.403 nan 8.210 nan 0.000 0.413 39 Q N 0.537 120.406 119.800 0.116 0.000 2.079 39 Q HA -0.202 4.140 4.340 0.002 0.000 0.200 39 Q C 2.207 178.247 176.000 0.066 0.000 0.974 39 Q CA 1.859 57.714 55.803 0.087 0.000 0.840 39 Q CB -0.010 28.797 28.738 0.116 0.000 0.898 39 Q HN 0.334 nan 8.270 nan 0.000 0.430 40 F N 0.320 120.235 119.950 -0.059 0.000 2.128 40 F HA -0.123 4.405 4.527 0.002 0.000 0.295 40 F C 2.062 177.832 175.800 -0.051 0.000 1.100 40 F CA 0.875 58.838 58.000 -0.063 0.000 1.260 40 F CB -0.317 38.665 39.000 -0.030 0.000 1.009 40 F HN 0.082 nan 8.300 nan 0.000 0.476 41 I N -0.031 120.641 120.570 0.170 0.000 2.118 41 I HA -0.347 3.824 4.170 0.002 0.000 0.241 41 I C 2.230 178.365 176.117 0.029 0.000 1.070 41 I CA 2.002 63.351 61.300 0.082 0.000 1.327 41 I CB -0.481 37.557 38.000 0.063 0.000 1.034 41 I HN 0.099 nan 8.210 nan 0.000 0.405 42 D N 0.731 121.142 120.400 0.017 0.000 2.117 42 D HA -0.182 4.459 4.640 0.002 0.000 0.197 42 D C 2.185 178.448 176.300 -0.061 0.000 0.987 42 D CA 0.893 54.886 54.000 -0.011 0.000 0.829 42 D CB -0.033 40.767 40.800 -0.001 0.000 0.961 42 D HN 0.129 nan 8.370 nan 0.000 0.460 43 L N 0.490 121.644 121.223 -0.116 0.000 2.083 43 L HA -0.148 4.193 4.340 0.002 0.000 0.209 43 L C 2.184 178.945 176.870 -0.182 0.000 1.083 43 L CA 2.083 56.786 54.840 -0.228 0.000 0.752 43 L CB -1.032 40.762 42.059 -0.442 0.000 0.899 43 L HN 0.212 nan 8.230 nan 0.000 0.433 44 S N -0.462 115.173 115.700 -0.109 0.000 2.368 44 S HA -0.180 4.291 4.470 0.002 0.000 0.224 44 S C 2.071 176.603 174.600 -0.113 0.000 1.029 44 S CA 0.888 59.044 58.200 -0.073 0.000 0.988 44 S CB -0.737 62.456 63.200 -0.011 0.000 0.838 44 S HN 0.461 nan 8.310 nan 0.000 0.462 45 L N 0.859 122.027 121.223 -0.091 0.000 2.083 45 L HA -0.029 4.312 4.340 0.002 0.000 0.209 45 L C 2.616 179.382 176.870 -0.174 0.000 1.083 45 L CA 1.310 56.088 54.840 -0.103 0.000 0.752 45 L CB -0.599 41.441 42.059 -0.031 0.000 0.899 45 L HN 0.326 nan 8.230 nan 0.000 0.433 46 I N -0.770 119.696 120.570 -0.173 0.000 2.226 46 I HA -0.271 3.900 4.170 0.002 0.000 0.245 46 I C 2.463 178.355 176.117 -0.376 0.000 1.100 46 I CA 1.485 62.607 61.300 -0.297 0.000 1.374 46 I CB -0.574 37.288 38.000 -0.231 0.000 1.057 46 I HN 0.250 nan 8.210 nan 0.000 0.413 47 T N 0.311 114.736 114.554 -0.215 0.000 2.759 47 T HA -0.239 4.112 4.350 0.002 0.000 0.269 47 T C 1.947 176.455 174.700 -0.319 0.000 1.042 47 T CA 1.423 63.430 62.100 -0.156 0.000 1.140 47 T CB -0.176 68.686 68.868 -0.009 0.000 0.864 47 T HN 0.265 nan 8.240 nan 0.000 0.455 48 K N 0.335 120.467 120.400 -0.446 0.000 2.155 48 K HA -0.085 4.237 4.320 0.002 0.000 0.203 48 K C 2.507 178.543 176.600 -0.940 0.000 1.052 48 K CA 0.827 56.634 56.287 -0.800 0.000 0.948 48 K CB -0.021 31.947 32.500 -0.886 0.000 0.728 48 K HN 0.119 nan 8.250 nan 0.000 0.448 49 Q N 0.592 120.071 119.800 -0.535 0.000 2.020 49 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 49 Q C 1.741 177.669 176.000 -0.120 0.000 0.982 49 Q CA 2.207 57.896 55.803 -0.189 0.000 0.838 49 Q CB -0.401 28.256 28.738 -0.135 0.000 0.899 49 Q HN 0.323 nan 8.270 nan 0.000 0.423 50 A N -0.507 122.137 122.820 -0.294 0.000 1.877 50 A HA -0.236 4.085 4.320 0.002 0.000 0.216 50 A C 2.028 179.437 177.584 -0.293 0.000 1.186 50 A CA 1.912 53.750 52.037 -0.332 0.000 0.620 50 A CB -1.212 17.672 19.000 -0.193 0.000 0.822 50 A HN 0.731 nan 8.150 nan 0.000 0.443 51 H N -1.542 117.338 119.070 -0.316 0.000 2.319 51 H HA -0.228 4.329 4.556 0.002 0.000 0.297 51 H C 1.831 177.221 175.328 0.103 0.000 1.097 51 H CA 2.567 58.471 56.048 -0.240 0.000 1.285 51 H CB -0.271 29.194 29.762 -0.495 0.000 1.368 51 H HN 0.619 nan 8.280 nan 0.000 0.495 52 W N 0.659 121.953 121.300 -0.011 0.000 2.381 52 W HA 0.003 4.664 4.660 0.002 0.000 0.301 52 W C 1.144 177.690 176.519 0.046 0.000 1.205 52 W CA 0.736 58.085 57.345 0.007 0.000 1.285 52 W CB -0.690 28.812 29.460 0.070 0.000 1.133 52 W HN 0.340 nan 8.180 nan 0.000 0.521 53 N N 0.453 119.326 118.700 0.288 0.000 2.327 53 N HA 0.070 4.812 4.740 0.002 0.000 0.231 53 N C 0.262 175.933 175.510 0.269 0.000 1.130 53 N CA 0.215 53.436 53.050 0.285 0.000 0.845 53 N CB -0.142 38.574 38.487 0.381 0.000 1.073 53 N HN 0.228 nan 8.380 nan 0.000 0.496 54 M N -0.635 119.057 119.600 0.153 0.000 2.478 54 M HA 0.571 5.053 4.480 0.002 0.000 0.327 54 M C -0.428 175.997 176.300 0.208 0.000 1.187 54 M CA -0.476 54.972 55.300 0.247 0.000 1.022 54 M CB 1.893 34.602 32.600 0.181 0.000 1.629 54 M HN -0.235 nan 8.290 nan 0.000 0.461 55 R N 0.289 120.895 120.500 0.176 0.000 2.734 55 R HA 0.888 5.229 4.340 0.002 0.000 0.271 55 R C -0.638 175.704 176.300 0.070 0.000 1.021 55 R CA -0.356 55.715 56.100 -0.047 0.000 0.893 55 R CB 2.214 32.448 30.300 -0.110 0.000 1.244 55 R HN 1.187 nan 8.270 nan 0.000 0.464 56 G N 0.231 109.039 108.800 0.014 0.000 2.409 56 G HA2 0.198 4.159 3.960 0.002 0.000 0.421 56 G HA3 0.198 4.159 3.960 0.002 0.000 0.421 56 G C -1.028 173.930 174.900 0.097 0.000 1.259 56 G CA -0.591 44.543 45.100 0.056 0.000 1.011 56 G HN 0.794 nan 8.290 nan 0.000 0.497 57 A N -0.168 122.696 122.820 0.073 0.000 2.565 57 A HA 0.482 4.803 4.320 0.002 0.000 0.237 57 A C 1.302 178.936 177.584 0.083 0.000 1.053 57 A CA 1.828 53.904 52.037 0.066 0.000 0.755 57 A CB -0.296 18.729 19.000 0.042 0.000 0.980 57 A HN 2.640 nan 8.150 nan 0.000 0.506 58 N N 0.197 118.938 118.700 0.068 0.000 2.735 58 N HA -0.244 4.497 4.740 0.002 0.000 0.248 58 N C -0.066 175.476 175.510 0.053 0.000 1.083 58 N CA 1.445 54.517 53.050 0.036 0.000 0.703 58 N CB -1.853 36.635 38.487 0.001 0.000 1.005 58 N HN 0.780 nan 8.380 nan 0.000 0.550 59 F N 0.541 120.480 119.950 -0.018 0.000 2.022 59 F HA -0.053 4.475 4.527 0.002 0.000 0.293 59 F C 2.140 177.935 175.800 -0.009 0.000 1.142 59 F CA 1.690 59.680 58.000 -0.017 0.000 1.177 59 F CB -0.674 38.300 39.000 -0.043 0.000 0.982 59 F HN 0.173 nan 8.300 nan 0.000 0.473 60 I N 1.463 121.777 120.570 -0.427 0.000 2.113 60 I HA -0.362 3.809 4.170 0.002 0.000 0.242 60 I C 2.426 178.338 176.117 -0.342 0.000 1.057 60 I CA 1.945 62.943 61.300 -0.504 0.000 1.314 60 I CB -1.273 36.673 38.000 -0.091 0.000 1.022 60 I HN 0.351 nan 8.210 nan 0.000 0.408 61 A N -0.749 121.941 122.820 -0.216 0.000 1.902 61 A HA -0.154 4.167 4.320 0.002 0.000 0.217 61 A C 2.382 179.819 177.584 -0.246 0.000 1.181 61 A CA 2.212 54.129 52.037 -0.200 0.000 0.623 61 A CB -1.248 17.656 19.000 -0.160 0.000 0.818 61 A HN 0.352 nan 8.150 nan 0.000 0.443 62 V N -0.502 119.273 119.914 -0.232 0.000 2.358 62 V HA -0.261 3.861 4.120 0.002 0.000 0.246 62 V C 2.433 178.374 176.094 -0.254 0.000 1.047 62 V CA 2.440 64.606 62.300 -0.223 0.000 1.035 62 V CB -1.047 30.703 31.823 -0.122 0.000 0.658 62 V HN 0.850 nan 8.190 nan 0.000 0.452 63 H N 1.013 119.817 119.070 -0.443 0.000 2.289 63 H HA -0.213 4.344 4.556 0.002 0.000 0.296 63 H C 2.279 177.504 175.328 -0.172 0.000 1.091 63 H CA 2.525 58.328 56.048 -0.408 0.000 1.274 63 H CB -0.043 29.130 29.762 -0.982 0.000 1.364 63 H HN 0.533 nan 8.280 nan 0.000 0.490 64 E N -0.263 119.792 120.200 -0.242 0.000 2.106 64 E HA -0.166 4.185 4.350 0.002 0.000 0.192 64 E C 2.394 178.754 176.600 -0.399 0.000 0.984 64 E CA 0.928 57.165 56.400 -0.271 0.000 0.806 64 E CB -0.128 29.471 29.700 -0.169 0.000 0.750 64 E HN 0.558 nan 8.360 nan 0.000 0.458 65 M N 0.926 120.255 119.600 -0.452 0.000 2.108 65 M HA -0.198 4.284 4.480 0.002 0.000 0.261 65 M C 1.995 177.659 176.300 -1.061 0.000 1.066 65 M CA 1.519 56.413 55.300 -0.678 0.000 1.107 65 M CB -0.006 32.217 32.600 -0.629 0.000 1.356 65 M HN 0.114 nan 8.290 nan 0.000 0.406 66 L N -0.305 120.433 121.223 -0.809 0.000 2.083 66 L HA -0.242 4.099 4.340 0.002 0.000 0.209 66 L C 2.361 178.837 176.870 -0.657 0.000 1.083 66 L CA 1.278 55.678 54.840 -0.733 0.000 0.752 66 L CB -1.152 40.675 42.059 -0.388 0.000 0.899 66 L HN 0.434 nan 8.230 nan 0.000 0.433 67 D N 0.471 120.461 120.400 -0.682 0.000 2.123 67 D HA -0.173 4.468 4.640 0.002 0.000 0.196 67 D C 2.032 178.089 176.300 -0.404 0.000 0.992 67 D CA 1.651 55.282 54.000 -0.615 0.000 0.833 67 D CB 0.096 40.565 40.800 -0.551 0.000 0.954 67 D HN 0.329 nan 8.370 nan 0.000 0.455 68 G N -0.074 108.470 108.800 -0.426 0.000 2.446 68 G HA2 -0.266 3.696 3.960 0.002 0.000 0.217 68 G HA3 -0.266 3.696 3.960 0.002 0.000 0.217 68 G C 1.497 176.295 174.900 -0.170 0.000 1.168 68 G CA 0.513 45.446 45.100 -0.278 0.000 0.771 68 G HN 0.204 nan 8.290 nan 0.000 0.551 69 F N 0.898 120.599 119.950 -0.415 0.000 2.095 69 F HA 0.010 4.538 4.527 0.002 0.000 0.298 69 F C 2.629 178.329 175.800 -0.166 0.000 1.104 69 F CA 0.931 58.587 58.000 -0.573 0.000 1.232 69 F CB -1.054 37.566 39.000 -0.633 0.000 0.987 69 F HN 0.080 nan 8.300 nan 0.000 0.475 70 R N 0.138 120.651 120.500 0.021 0.000 2.094 70 R HA -0.194 4.148 4.340 0.002 0.000 0.239 70 R C 2.139 178.465 176.300 0.043 0.000 1.137 70 R CA 2.363 58.462 56.100 -0.001 0.000 0.943 70 R CB -0.677 29.541 30.300 -0.137 0.000 0.850 70 R HN 0.235 nan 8.270 nan 0.000 0.433 71 T N 0.510 115.070 114.554 0.010 0.000 2.665 71 T HA -0.198 4.154 4.350 0.002 0.000 0.268 71 T C 1.770 176.529 174.700 0.099 0.000 1.035 71 T CA 1.669 63.789 62.100 0.033 0.000 1.151 71 T CB -0.329 68.543 68.868 0.008 0.000 0.862 71 T HN 0.505 nan 8.240 nan 0.000 0.438 72 A N 0.825 123.763 122.820 0.196 0.000 1.930 72 A HA 0.048 4.369 4.320 0.002 0.000 0.217 72 A C 2.191 179.997 177.584 0.371 0.000 1.175 72 A CA 0.965 53.177 52.037 0.291 0.000 0.627 72 A CB -0.687 18.661 19.000 0.580 0.000 0.815 72 A HN 0.324 nan 8.150 nan 0.000 0.443 73 L N 0.111 121.578 121.223 0.407 0.000 1.989 73 L HA -0.170 4.171 4.340 0.002 0.000 0.211 73 L C 2.418 179.486 176.870 0.330 0.000 1.071 73 L CA 1.740 56.837 54.840 0.429 0.000 0.749 73 L CB -0.767 41.452 42.059 0.267 0.000 0.890 73 L HN 0.429 nan 8.230 nan 0.000 0.431 74 I N -1.745 118.934 120.570 0.183 0.000 2.286 74 I HA -0.380 3.791 4.170 0.002 0.000 0.248 74 I C 2.789 178.941 176.117 0.059 0.000 1.115 74 I CA 1.194 62.557 61.300 0.105 0.000 1.392 74 I CB -0.515 37.520 38.000 0.058 0.000 1.065 74 I HN 0.457 nan 8.210 nan 0.000 0.418 75 C N 0.809 120.125 119.300 0.025 0.000 2.429 75 C HA -0.189 4.273 4.460 0.002 0.000 0.277 75 C C 2.941 177.869 174.990 -0.104 0.000 1.262 75 C CA 1.064 60.039 59.018 -0.071 0.000 1.733 75 C CB -1.147 26.504 27.740 -0.148 0.000 2.010 75 C HN 0.468 nan 8.230 nan 0.000 0.483 76 H N 0.278 119.363 119.070 0.025 0.000 2.326 76 H HA -0.090 4.467 4.556 0.002 0.000 0.301 76 H C 2.354 177.558 175.328 -0.206 0.000 1.081 76 H CA 1.900 57.904 56.048 -0.073 0.000 1.334 76 H CB -0.934 28.818 29.762 -0.017 0.000 1.385 76 H HN 0.565 nan 8.280 nan 0.000 0.504 77 L N 0.635 121.835 121.223 -0.039 0.000 1.997 77 L HA -0.245 4.096 4.340 0.002 0.000 0.216 77 L C 2.598 179.412 176.870 -0.094 0.000 1.074 77 L CA 1.867 56.627 54.840 -0.132 0.000 0.763 77 L CB -0.493 41.597 42.059 0.052 0.000 0.890 77 L HN 0.218 nan 8.230 nan 0.000 0.434 78 A N -0.960 121.835 122.820 -0.042 0.000 1.933 78 A HA -0.189 4.132 4.320 0.002 0.000 0.218 78 A C 2.191 179.743 177.584 -0.053 0.000 1.175 78 A CA 2.178 54.192 52.037 -0.039 0.000 0.628 78 A CB -1.063 17.922 19.000 -0.025 0.000 0.814 78 A HN 0.575 nan 8.150 nan 0.000 0.444 79 T N 0.205 114.722 114.554 -0.061 0.000 2.746 79 T HA -0.150 4.202 4.350 0.002 0.000 0.267 79 T C 1.944 176.602 174.700 -0.070 0.000 1.039 79 T CA 1.804 63.869 62.100 -0.057 0.000 1.142 79 T CB -0.316 68.524 68.868 -0.047 0.000 0.866 79 T HN 0.472 nan 8.240 nan 0.000 0.444 80 M N 0.946 120.482 119.600 -0.107 0.000 2.077 80 M HA 0.013 4.494 4.480 0.002 0.000 0.261 80 M C 2.941 179.187 176.300 -0.091 0.000 1.070 80 M CA 1.542 56.768 55.300 -0.124 0.000 1.125 80 M CB -0.580 31.891 32.600 -0.215 0.000 1.339 80 M HN 0.293 nan 8.290 nan 0.000 0.409 81 A N 0.561 123.330 122.820 -0.084 0.000 1.892 81 A HA -0.226 4.095 4.320 0.002 0.000 0.218 81 A C 1.934 179.492 177.584 -0.044 0.000 1.188 81 A CA 2.108 54.112 52.037 -0.055 0.000 0.631 81 A CB -0.891 18.083 19.000 -0.042 0.000 0.822 81 A HN 0.556 nan 8.150 nan 0.000 0.447 82 E N -1.361 118.813 120.200 -0.043 0.000 2.204 82 E HA -0.193 4.158 4.350 0.002 0.000 0.194 82 E C 2.231 178.808 176.600 -0.039 0.000 0.989 82 E CA 0.981 57.359 56.400 -0.036 0.000 0.824 82 E CB -0.052 29.628 29.700 -0.034 0.000 0.756 82 E HN 0.451 nan 8.360 nan 0.000 0.477 83 R N 1.082 121.555 120.500 -0.045 0.000 2.092 83 R HA -0.032 4.309 4.340 0.002 0.000 0.231 83 R C 1.876 178.151 176.300 -0.042 0.000 1.119 83 R CA 1.547 57.620 56.100 -0.044 0.000 0.970 83 R CB -0.661 29.609 30.300 -0.049 0.000 0.864 83 R HN 0.126 nan 8.270 nan 0.000 0.440 84 A N -0.134 122.661 122.820 -0.042 0.000 1.858 84 A HA -0.100 4.222 4.320 0.002 0.000 0.216 84 A C 2.307 179.871 177.584 -0.032 0.000 1.190 84 A CA 1.840 53.855 52.037 -0.036 0.000 0.617 84 A CB -0.860 18.119 19.000 -0.034 0.000 0.827 84 A HN 0.162 nan 8.150 nan 0.000 0.443 85 V N -0.048 119.848 119.914 -0.031 0.000 2.469 85 V HA -0.332 3.789 4.120 0.002 0.000 0.251 85 V C 2.598 178.670 176.094 -0.036 0.000 1.064 85 V CA 2.296 64.579 62.300 -0.029 0.000 1.066 85 V CB -0.964 30.844 31.823 -0.025 0.000 0.667 85 V HN 0.646 nan 8.190 nan 0.000 0.461 86 Q N -0.517 119.259 119.800 -0.040 0.000 2.167 86 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 86 Q C 1.983 177.950 176.000 -0.055 0.000 0.970 86 Q CA 1.225 57.000 55.803 -0.047 0.000 0.855 86 Q CB -0.125 28.587 28.738 -0.044 0.000 0.911 86 Q HN 0.551 nan 8.270 nan 0.000 0.438 87 L N -1.179 120.016 121.223 -0.047 0.000 2.591 87 L HA 0.151 4.493 4.340 0.002 0.000 0.228 87 L C 1.061 177.905 176.870 -0.044 0.000 1.133 87 L CA 0.470 55.282 54.840 -0.046 0.000 0.880 87 L CB 0.103 42.140 42.059 -0.037 0.000 1.033 87 L HN 0.457 nan 8.230 nan 0.000 0.450 88 G N -0.698 108.076 108.800 -0.043 0.000 2.195 88 G HA2 -0.204 3.757 3.960 0.002 0.000 0.224 88 G HA3 -0.204 3.757 3.960 0.002 0.000 0.224 88 G C 0.576 175.466 174.900 -0.017 0.000 0.990 88 G CA -0.264 44.817 45.100 -0.032 0.000 0.639 88 G HN 0.481 nan 8.290 nan 0.000 0.514 89 G N -1.017 107.772 108.800 -0.018 0.000 2.508 89 G HA2 0.591 4.552 3.960 0.002 0.000 0.278 89 G HA3 0.591 4.552 3.960 0.002 0.000 0.278 89 G C -0.410 174.484 174.900 -0.010 0.000 1.389 89 G CA 0.192 45.285 45.100 -0.012 0.000 1.050 89 G HN 1.018 nan 8.290 nan 0.000 0.522 90 V N 0.483 120.392 119.914 -0.008 0.000 2.409 90 V HA 0.572 4.694 4.120 0.002 0.000 0.290 90 V C 0.475 176.565 176.094 -0.007 0.000 1.017 90 V CA -0.790 61.507 62.300 -0.005 0.000 0.841 90 V CB 0.983 32.806 31.823 -0.000 0.000 1.003 90 V HN 1.050 nan 8.190 nan 0.000 0.426 91 A N 6.619 129.433 122.820 -0.010 0.000 2.450 91 A HA 0.677 4.998 4.320 0.002 0.000 0.255 91 A C -0.391 177.190 177.584 -0.004 0.000 1.096 91 A CA 0.017 52.047 52.037 -0.012 0.000 0.778 91 A CB 0.028 19.018 19.000 -0.016 0.000 1.031 91 A HN 0.813 nan 8.150 nan 0.000 0.494 92 L N 2.925 124.147 121.223 -0.002 0.000 2.280 92 L HA 0.616 4.957 4.340 0.002 0.000 0.287 92 L C 0.961 177.836 176.870 0.008 0.000 1.023 92 L CA -0.100 54.742 54.840 0.004 0.000 0.819 92 L CB 1.874 43.936 42.059 0.006 0.000 1.212 92 L HN 0.865 nan 8.230 nan 0.000 0.420 93 G N 0.588 109.395 108.800 0.012 0.000 4.530 93 G HA2 0.089 4.050 3.960 0.002 0.000 0.284 93 G HA3 0.089 4.050 3.960 0.002 0.000 0.284 93 G C 0.257 175.169 174.900 0.021 0.000 1.008 93 G CA -0.027 45.084 45.100 0.017 0.000 0.770 93 G HN 0.521 nan 8.290 nan 0.000 0.424 94 T N -2.871 111.694 114.554 0.019 0.000 2.899 94 T HA 0.325 4.676 4.350 0.002 0.000 0.295 94 T C 1.511 176.226 174.700 0.025 0.000 1.033 94 T CA 0.632 62.745 62.100 0.021 0.000 1.084 94 T CB 1.902 70.781 68.868 0.019 0.000 0.979 94 T HN -0.063 nan 8.240 nan 0.000 0.532 95 T N 1.152 115.723 114.554 0.028 0.000 2.699 95 T HA -0.204 4.147 4.350 0.002 0.000 0.268 95 T C 2.051 176.769 174.700 0.029 0.000 1.036 95 T CA 2.069 64.187 62.100 0.031 0.000 1.147 95 T CB -0.524 68.365 68.868 0.035 0.000 0.862 95 T HN 0.750 nan 8.240 nan 0.000 0.446 96 Q N 0.520 120.336 119.800 0.025 0.000 2.061 96 Q HA -0.054 4.288 4.340 0.002 0.000 0.204 96 Q C 2.457 178.470 176.000 0.022 0.000 0.984 96 Q CA 1.412 57.229 55.803 0.023 0.000 0.846 96 Q CB -1.297 27.453 28.738 0.020 0.000 0.902 96 Q HN 0.508 nan 8.270 nan 0.000 0.421 97 V N 1.662 121.589 119.914 0.021 0.000 2.490 97 V HA -0.217 3.905 4.120 0.002 0.000 0.250 97 V C 2.477 178.584 176.094 0.022 0.000 1.061 97 V CA 1.203 63.514 62.300 0.019 0.000 1.064 97 V CB -0.501 31.332 31.823 0.017 0.000 0.670 97 V HN 0.241 nan 8.190 nan 0.000 0.461 98 I N 0.743 121.328 120.570 0.025 0.000 2.133 98 I HA -0.191 3.980 4.170 0.002 0.000 0.238 98 I C 2.391 178.525 176.117 0.028 0.000 1.074 98 I CA 2.011 63.327 61.300 0.028 0.000 1.342 98 I CB -1.707 36.311 38.000 0.031 0.000 1.053 98 I HN 0.424 nan 8.210 nan 0.000 0.404 99 N N 0.669 119.386 118.700 0.030 0.000 2.094 99 N HA -0.225 4.516 4.740 0.002 0.000 0.191 99 N C 2.058 177.584 175.510 0.027 0.000 1.023 99 N CA 2.044 55.112 53.050 0.031 0.000 0.857 99 N CB -0.033 38.473 38.487 0.032 0.000 1.013 99 N HN 0.228 nan 8.380 nan 0.000 0.426 100 S N -0.381 115.333 115.700 0.023 0.000 2.338 100 S HA -0.005 4.466 4.470 0.002 0.000 0.218 100 S C 1.423 176.034 174.600 0.019 0.000 1.032 100 S CA 1.071 59.283 58.200 0.020 0.000 0.999 100 S CB -0.150 63.061 63.200 0.018 0.000 0.905 100 S HN 0.379 nan 8.310 nan 0.000 0.439 101 K N 0.853 121.264 120.400 0.019 0.000 2.374 101 K HA 0.120 4.441 4.320 0.002 0.000 0.196 101 K C 0.428 177.040 176.600 0.019 0.000 1.023 101 K CA -0.055 56.242 56.287 0.018 0.000 1.103 101 K CB 0.264 32.774 32.500 0.017 0.000 0.848 101 K HN 0.320 nan 8.250 nan 0.000 0.528 102 T N 2.878 117.445 114.554 0.022 0.000 2.902 102 T HA 0.061 4.412 4.350 0.002 0.000 0.301 102 T C -1.467 173.244 174.700 0.018 0.000 1.012 102 T CA -1.288 60.824 62.100 0.021 0.000 1.151 102 T CB 0.755 69.637 68.868 0.024 0.000 0.946 102 T HN 0.065 nan 8.240 nan 0.000 0.542 103 P HA 0.219 nan 4.420 nan 0.000 0.255 103 P C -0.163 177.143 177.300 0.010 0.000 1.248 103 P CA 0.049 63.156 63.100 0.011 0.000 0.807 103 P CB 0.202 31.906 31.700 0.007 0.000 1.150 104 L N 0.722 121.952 121.223 0.013 0.000 2.275 104 L HA 0.346 4.687 4.340 0.002 0.000 0.288 104 L C 0.854 177.750 176.870 0.042 0.000 1.046 104 L CA -1.036 53.818 54.840 0.023 0.000 0.805 104 L CB 1.323 43.390 42.059 0.013 0.000 1.193 104 L HN -0.149 nan 8.230 nan 0.000 0.426 105 K N 2.627 123.056 120.400 0.047 0.000 2.472 105 K HA -0.002 4.319 4.320 0.002 0.000 0.280 105 K C 0.372 177.017 176.600 0.076 0.000 1.028 105 K CA -0.050 56.266 56.287 0.049 0.000 1.045 105 K CB 0.641 33.162 32.500 0.035 0.000 0.902 105 K HN 0.578 nan 8.250 nan 0.000 0.478 106 S N 3.928 119.668 115.700 0.067 0.000 2.702 106 S HA -0.166 4.305 4.470 0.002 0.000 0.314 106 S C -0.587 174.086 174.600 0.122 0.000 1.244 106 S CA -0.188 58.067 58.200 0.093 0.000 1.058 106 S CB -0.063 63.175 63.200 0.065 0.000 0.783 106 S HN 0.473 nan 8.310 nan 0.000 0.503 107 Y N 7.394 127.717 120.300 0.039 0.000 2.442 107 Y HA 0.315 4.867 4.550 0.002 0.000 0.330 107 Y C -1.589 174.336 175.900 0.042 0.000 1.129 107 Y CA -1.848 56.281 58.100 0.048 0.000 1.365 107 Y CB 0.534 39.037 38.460 0.072 0.000 1.233 107 Y HN 0.541 nan 8.280 nan 0.000 0.529 108 P HA -0.013 nan 4.420 nan 0.000 0.267 108 P C -0.221 177.033 177.300 -0.078 0.000 1.205 108 P CA 0.429 63.393 63.100 -0.227 0.000 0.765 108 P CB 0.856 32.337 31.700 -0.365 0.000 0.828 109 L N 2.081 123.307 121.223 0.005 0.000 2.653 109 L HA 0.108 4.449 4.340 0.002 0.000 0.231 109 L C 1.268 178.133 176.870 -0.008 0.000 1.153 109 L CA 0.247 55.130 54.840 0.072 0.000 0.933 109 L CB -0.385 41.733 42.059 0.098 0.000 1.175 109 L HN 0.406 nan 8.230 nan 0.000 0.473 110 D N 0.570 120.903 120.400 -0.111 0.000 2.469 110 D HA 0.065 4.707 4.640 0.002 0.000 0.213 110 D C 0.731 176.783 176.300 -0.415 0.000 1.135 110 D CA -0.177 53.717 54.000 -0.176 0.000 0.834 110 D CB 0.306 41.059 40.800 -0.079 0.000 1.009 110 D HN 0.375 nan 8.370 nan 0.000 0.507 111 I N -1.670 118.631 120.570 -0.449 0.000 2.612 111 I HA 0.332 4.503 4.170 0.002 0.000 0.295 111 I C 0.486 176.223 176.117 -0.633 0.000 1.011 111 I CA -0.495 60.501 61.300 -0.506 0.000 1.326 111 I CB 1.102 38.794 38.000 -0.514 0.000 1.427 111 I HN -0.219 nan 8.210 nan 0.000 0.537 112 H N 1.518 120.582 119.070 -0.010 0.000 2.998 112 H HA 0.174 4.731 4.556 0.002 0.000 0.223 112 H C 0.253 175.711 175.328 0.218 0.000 0.906 112 H CA -0.245 55.910 56.048 0.178 0.000 1.014 112 H CB 0.025 29.849 29.762 0.103 0.000 1.389 112 H HN 0.657 nan 8.280 nan 0.000 0.467 113 N N 2.250 121.073 118.700 0.205 0.000 2.407 113 N HA -0.059 4.682 4.740 0.002 0.000 0.250 113 N C 1.446 177.097 175.510 0.235 0.000 1.236 113 N CA 0.184 53.338 53.050 0.174 0.000 0.879 113 N CB 1.640 40.181 38.487 0.089 0.000 1.088 113 N HN -0.138 nan 8.380 nan 0.000 0.450 114 V N 3.410 123.462 119.914 0.229 0.000 2.282 114 V HA -0.267 3.854 4.120 0.002 0.000 0.249 114 V C 2.414 178.615 176.094 0.178 0.000 1.057 114 V CA 1.641 64.080 62.300 0.232 0.000 1.032 114 V CB -0.486 31.441 31.823 0.174 0.000 0.645 114 V HN 0.680 nan 8.190 nan 0.000 0.447 115 Q N -0.462 119.407 119.800 0.115 0.000 2.124 115 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 115 Q C 2.054 178.095 176.000 0.068 0.000 0.977 115 Q CA 1.645 57.496 55.803 0.079 0.000 0.850 115 Q CB -0.584 28.186 28.738 0.052 0.000 0.901 115 Q HN 0.667 nan 8.270 nan 0.000 0.429 116 D N -0.194 120.232 120.400 0.044 0.000 2.084 116 D HA -0.147 4.495 4.640 0.002 0.000 0.194 116 D C 1.908 178.200 176.300 -0.013 0.000 0.990 116 D CA 1.003 54.983 54.000 -0.034 0.000 0.826 116 D CB -0.317 40.405 40.800 -0.130 0.000 0.971 116 D HN 0.358 nan 8.370 nan 0.000 0.453 117 H N 0.092 119.222 119.070 0.100 0.000 2.319 117 H HA -0.100 4.457 4.556 0.002 0.000 0.299 117 H C 2.263 177.692 175.328 0.169 0.000 1.092 117 H CA 0.624 56.788 56.048 0.193 0.000 1.302 117 H CB -0.334 29.561 29.762 0.221 0.000 1.373 117 H HN 0.073 nan 8.280 nan 0.000 0.497 118 L N 1.468 122.832 121.223 0.235 0.000 1.990 118 L HA -0.215 4.127 4.340 0.002 0.000 0.213 118 L C 2.427 179.368 176.870 0.118 0.000 1.072 118 L CA 1.753 56.676 54.840 0.139 0.000 0.755 118 L CB -0.608 41.506 42.059 0.092 0.000 0.889 118 L HN 0.156 nan 8.230 nan 0.000 0.432 119 K N -1.098 119.358 120.400 0.094 0.000 2.032 119 K HA -0.233 4.088 4.320 0.002 0.000 0.209 119 K C 2.068 178.724 176.600 0.093 0.000 1.048 119 K CA 1.512 57.843 56.287 0.072 0.000 0.927 119 K CB -0.190 32.333 32.500 0.038 0.000 0.712 119 K HN 0.149 nan 8.250 nan 0.000 0.441 120 E N 1.229 121.488 120.200 0.099 0.000 2.058 120 E HA -0.141 4.210 4.350 0.002 0.000 0.194 120 E C 1.886 178.657 176.600 0.285 0.000 0.997 120 E CA 1.132 57.605 56.400 0.122 0.000 0.801 120 E CB -0.176 29.516 29.700 -0.012 0.000 0.746 120 E HN 0.183 nan 8.360 nan 0.000 0.450 121 L N -0.411 121.018 121.223 0.343 0.000 2.017 121 L HA -0.184 4.157 4.340 0.002 0.000 0.208 121 L C 2.462 179.489 176.870 0.261 0.000 1.073 121 L CA 1.133 56.170 54.840 0.328 0.000 0.745 121 L CB -0.638 41.537 42.059 0.193 0.000 0.894 121 L HN 0.184 nan 8.230 nan 0.000 0.432 122 A N 0.150 123.060 122.820 0.150 0.000 1.903 122 A HA -0.298 4.024 4.320 0.002 0.000 0.219 122 A C 1.924 179.597 177.584 0.149 0.000 1.191 122 A CA 2.356 54.464 52.037 0.119 0.000 0.638 122 A CB -0.686 18.364 19.000 0.084 0.000 0.823 122 A HN 0.402 nan 8.150 nan 0.000 0.451 123 D N -0.669 119.811 120.400 0.134 0.000 2.092 123 D HA -0.136 4.505 4.640 0.002 0.000 0.193 123 D C 2.221 178.589 176.300 0.113 0.000 0.994 123 D CA 1.465 55.529 54.000 0.105 0.000 0.828 123 D CB -0.396 40.454 40.800 0.082 0.000 0.963 123 D HN 0.497 nan 8.370 nan 0.000 0.450 124 R N -0.692 119.901 120.500 0.154 0.000 2.115 124 R HA -0.103 4.238 4.340 0.002 0.000 0.230 124 R C 2.336 178.666 176.300 0.051 0.000 1.111 124 R CA 0.680 56.843 56.100 0.107 0.000 0.976 124 R CB -0.298 30.088 30.300 0.143 0.000 0.870 124 R HN 0.276 nan 8.270 nan 0.000 0.445 125 Y N 0.708 121.003 120.300 -0.008 0.000 2.200 125 Y HA -0.141 4.410 4.550 0.002 0.000 0.290 125 Y C 2.519 178.382 175.900 -0.062 0.000 1.137 125 Y CA 1.246 59.314 58.100 -0.054 0.000 1.163 125 Y CB -0.400 38.041 38.460 -0.033 0.000 0.988 125 Y HN 0.088 nan 8.280 nan 0.000 0.518 126 A N 0.225 123.119 122.820 0.125 0.000 1.883 126 A HA -0.202 4.119 4.320 0.002 0.000 0.217 126 A C 2.269 179.856 177.584 0.005 0.000 1.186 126 A CA 1.911 53.982 52.037 0.056 0.000 0.624 126 A CB -1.091 17.945 19.000 0.061 0.000 0.822 126 A HN 0.468 nan 8.150 nan 0.000 0.444 127 I N -0.404 120.165 120.570 -0.001 0.000 2.099 127 I HA -0.266 3.905 4.170 0.002 0.000 0.239 127 I C 2.400 178.482 176.117 -0.059 0.000 1.066 127 I CA 1.681 62.967 61.300 -0.023 0.000 1.324 127 I CB -0.512 37.477 38.000 -0.018 0.000 1.037 127 I HN 0.182 nan 8.210 nan 0.000 0.401 128 V N 1.033 120.875 119.914 -0.121 0.000 2.343 128 V HA -0.303 3.818 4.120 0.002 0.000 0.247 128 V C 2.683 178.674 176.094 -0.172 0.000 1.051 128 V CA 1.954 64.135 62.300 -0.197 0.000 1.036 128 V CB -1.198 30.378 31.823 -0.411 0.000 0.654 128 V HN 0.514 nan 8.190 nan 0.000 0.451 129 A N 0.858 123.588 122.820 -0.150 0.000 1.851 129 A HA -0.257 4.064 4.320 0.002 0.000 0.216 129 A C 2.102 179.646 177.584 -0.068 0.000 1.195 129 A CA 2.216 54.187 52.037 -0.110 0.000 0.622 129 A CB -0.806 18.158 19.000 -0.060 0.000 0.831 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 N N 0.209 118.883 118.700 -0.044 0.000 2.104 130 N HA -0.169 4.572 4.740 0.002 0.000 0.190 130 N C 1.507 177.002 175.510 -0.026 0.000 1.024 130 N CA 1.598 54.630 53.050 -0.030 0.000 0.853 130 N CB -0.518 37.958 38.487 -0.018 0.000 1.008 130 N HN 0.621 nan 8.380 nan 0.000 0.424 131 D N 1.011 121.396 120.400 -0.025 0.000 2.084 131 D HA -0.099 4.543 4.640 0.002 0.000 0.194 131 D C 1.929 178.230 176.300 0.001 0.000 0.990 131 D CA 0.591 54.585 54.000 -0.010 0.000 0.826 131 D CB -0.383 40.414 40.800 -0.006 0.000 0.971 131 D HN -0.003 nan 8.370 nan 0.000 0.453 132 V N 0.674 120.596 119.914 0.013 0.000 2.490 132 V HA -0.181 3.941 4.120 0.002 0.000 0.250 132 V C 2.633 178.726 176.094 -0.002 0.000 1.061 132 V CA 2.202 64.526 62.300 0.039 0.000 1.064 132 V CB -0.492 31.404 31.823 0.122 0.000 0.670 132 V HN 0.181 nan 8.190 nan 0.000 0.461 133 R N -0.531 119.955 120.500 -0.023 0.000 2.120 133 R HA -0.181 4.160 4.340 0.002 0.000 0.234 133 R C 2.281 178.565 176.300 -0.027 0.000 1.123 133 R CA 1.703 57.782 56.100 -0.035 0.000 0.975 133 R CB -0.138 30.136 30.300 -0.044 0.000 0.866 133 R HN 0.355 nan 8.270 nan 0.000 0.446 134 K N 0.038 120.427 120.400 -0.019 0.000 2.062 134 K HA 0.095 4.416 4.320 0.002 0.000 0.205 134 K C 1.765 178.357 176.600 -0.014 0.000 1.051 134 K CA 1.301 57.578 56.287 -0.016 0.000 0.941 134 K CB -0.227 32.266 32.500 -0.012 0.000 0.719 134 K HN 0.249 nan 8.250 nan 0.000 0.440 135 A N 0.831 123.645 122.820 -0.010 0.000 2.032 135 A HA -0.180 4.141 4.320 0.002 0.000 0.221 135 A C 2.045 179.618 177.584 -0.018 0.000 1.165 135 A CA 1.440 53.471 52.037 -0.010 0.000 0.645 135 A CB -0.801 18.197 19.000 -0.004 0.000 0.807 135 A HN 0.274 nan 8.150 nan 0.000 0.453 136 I N -0.468 120.088 120.570 -0.022 0.000 2.099 136 I HA -0.248 3.923 4.170 0.002 0.000 0.239 136 I C 2.694 178.797 176.117 -0.024 0.000 1.066 136 I CA 1.455 62.739 61.300 -0.027 0.000 1.324 136 I CB -0.796 37.185 38.000 -0.031 0.000 1.037 136 I HN 0.398 nan 8.210 nan 0.000 0.401 137 G N -0.332 108.455 108.800 -0.022 0.000 2.471 137 G HA2 -0.230 3.732 3.960 0.002 0.000 0.219 137 G HA3 -0.230 3.732 3.960 0.002 0.000 0.219 137 G C 1.542 176.432 174.900 -0.017 0.000 1.125 137 G CA 0.461 45.549 45.100 -0.019 0.000 0.775 137 G HN 0.464 nan 8.290 nan 0.000 0.548 138 E N 0.189 120.379 120.200 -0.016 0.000 2.299 138 E HA 0.269 4.620 4.350 0.002 0.000 0.193 138 E C 1.375 177.966 176.600 -0.015 0.000 0.998 138 E CA -0.004 56.387 56.400 -0.014 0.000 0.851 138 E CB 0.005 29.698 29.700 -0.012 0.000 0.795 138 E HN 0.299 nan 8.360 nan 0.000 0.492 139 A N 1.313 124.122 122.820 -0.018 0.000 2.396 139 A HA 0.095 4.416 4.320 0.002 0.000 0.279 139 A C 0.518 178.091 177.584 -0.019 0.000 1.165 139 A CA -0.195 51.829 52.037 -0.021 0.000 0.824 139 A CB 0.365 19.350 19.000 -0.025 0.000 1.100 139 A HN 0.170 nan 8.150 nan 0.000 0.516 140 K N 1.542 121.932 120.400 -0.017 0.000 2.186 140 K HA -0.041 4.280 4.320 0.002 0.000 0.202 140 K C 0.121 176.710 176.600 -0.017 0.000 1.052 140 K CA 0.747 57.024 56.287 -0.016 0.000 0.965 140 K CB 0.043 32.535 32.500 -0.014 0.000 0.746 140 K HN 0.768 nan 8.250 nan 0.000 0.457 141 D N 1.741 122.129 120.400 -0.019 0.000 2.339 141 D HA -0.032 4.609 4.640 0.002 0.000 0.256 141 D C 0.407 176.694 176.300 -0.022 0.000 1.214 141 D CA 0.029 54.016 54.000 -0.021 0.000 0.877 141 D CB 0.650 41.436 40.800 -0.023 0.000 1.111 141 D HN -0.010 nan 8.370 nan 0.000 0.478 142 D N 3.394 123.782 120.400 -0.020 0.000 2.137 142 D HA -0.213 4.428 4.640 0.002 0.000 0.189 142 D C 1.070 177.358 176.300 -0.021 0.000 0.998 142 D CA 1.272 55.260 54.000 -0.020 0.000 0.839 142 D CB 0.037 40.827 40.800 -0.017 0.000 0.962 142 D HN 0.571 nan 8.370 nan 0.000 0.446 143 D N 0.062 120.448 120.400 -0.022 0.000 2.133 143 D HA -0.130 4.512 4.640 0.002 0.000 0.192 143 D C 2.075 178.359 176.300 -0.027 0.000 1.001 143 D CA 1.426 55.412 54.000 -0.023 0.000 0.844 143 D CB -0.720 40.065 40.800 -0.025 0.000 0.944 143 D HN 0.194 nan 8.370 nan 0.000 0.447 144 T N 0.463 114.999 114.554 -0.030 0.000 2.788 144 T HA -0.105 4.246 4.350 0.002 0.000 0.268 144 T C 1.959 176.637 174.700 -0.036 0.000 1.044 144 T CA 1.406 63.485 62.100 -0.036 0.000 1.139 144 T CB -0.253 68.594 68.868 -0.036 0.000 0.867 144 T HN 0.234 nan 8.240 nan 0.000 0.454 145 A N 1.410 124.212 122.820 -0.031 0.000 1.930 145 A HA -0.119 4.203 4.320 0.002 0.000 0.217 145 A C 2.072 179.638 177.584 -0.031 0.000 1.175 145 A CA 1.972 53.991 52.037 -0.030 0.000 0.627 145 A CB -0.765 18.220 19.000 -0.026 0.000 0.815 145 A HN 0.522 nan 8.150 nan 0.000 0.443 146 D N -0.163 120.222 120.400 -0.026 0.000 2.097 146 D HA -0.129 4.512 4.640 0.002 0.000 0.195 146 D C 1.749 178.038 176.300 -0.019 0.000 0.989 146 D CA 1.465 55.452 54.000 -0.021 0.000 0.827 146 D CB -0.200 40.590 40.800 -0.016 0.000 0.966 146 D HN 0.464 nan 8.370 nan 0.000 0.456 147 I N 0.088 120.645 120.570 -0.022 0.000 2.163 147 I HA -0.268 3.903 4.170 0.002 0.000 0.243 147 I C 2.286 178.381 176.117 -0.038 0.000 1.085 147 I CA 0.828 62.117 61.300 -0.018 0.000 1.347 147 I CB -0.248 37.730 38.000 -0.037 0.000 1.044 147 I HN 0.165 nan 8.210 nan 0.000 0.408 148 L N -0.196 120.993 121.223 -0.057 0.000 2.141 148 L HA -0.170 4.171 4.340 0.002 0.000 0.209 148 L C 2.588 179.415 176.870 -0.071 0.000 1.094 148 L CA 1.305 56.102 54.840 -0.073 0.000 0.763 148 L CB -0.866 41.159 42.059 -0.056 0.000 0.908 148 L HN 0.256 nan 8.230 nan 0.000 0.437 149 T N -0.015 114.506 114.554 -0.055 0.000 2.708 149 T HA -0.167 4.184 4.350 0.002 0.000 0.266 149 T C 2.081 176.738 174.700 -0.072 0.000 1.037 149 T CA 1.326 63.392 62.100 -0.057 0.000 1.146 149 T CB -0.270 68.573 68.868 -0.041 0.000 0.865 149 T HN 0.436 nan 8.240 nan 0.000 0.435 150 A N 1.648 124.444 122.820 -0.039 0.000 1.883 150 A HA 0.043 4.364 4.320 0.002 0.000 0.217 150 A C 2.660 180.160 177.584 -0.141 0.000 1.186 150 A CA 2.088 54.129 52.037 0.006 0.000 0.624 150 A CB -1.226 17.843 19.000 0.115 0.000 0.822 150 A HN 0.523 nan 8.150 nan 0.000 0.444 151 A N -0.983 121.635 122.820 -0.336 0.000 1.902 151 A HA -0.094 4.228 4.320 0.002 0.000 0.217 151 A C 2.500 179.842 177.584 -0.404 0.000 1.181 151 A CA 2.224 53.773 52.037 -0.813 0.000 0.623 151 A CB -0.972 17.775 19.000 -0.422 0.000 0.818 151 A HN 0.621 nan 8.150 nan 0.000 0.443 152 S N -0.742 114.833 115.700 -0.208 0.000 2.368 152 S HA -0.216 4.256 4.470 0.002 0.000 0.225 152 S C 2.192 176.666 174.600 -0.209 0.000 1.030 152 S CA 1.676 59.781 58.200 -0.160 0.000 0.999 152 S CB -0.353 62.787 63.200 -0.100 0.000 0.844 152 S HN 0.567 nan 8.310 nan 0.000 0.459 153 R N 0.709 121.095 120.500 -0.190 0.000 2.103 153 R HA -0.101 4.240 4.340 0.002 0.000 0.242 153 R C 1.746 177.882 176.300 -0.273 0.000 1.142 153 R CA 2.091 58.084 56.100 -0.179 0.000 0.960 153 R CB -0.389 29.843 30.300 -0.113 0.000 0.858 153 R HN 0.374 nan 8.270 nan 0.000 0.439 154 D N -0.482 119.690 120.400 -0.380 0.000 2.149 154 D HA -0.071 4.570 4.640 0.002 0.000 0.201 154 D C 1.758 177.387 176.300 -1.118 0.000 0.972 154 D CA 0.796 54.372 54.000 -0.707 0.000 0.835 154 D CB 0.051 40.515 40.800 -0.559 0.000 0.966 154 D HN 0.174 nan 8.370 nan 0.000 0.476 155 L N 0.698 121.520 121.223 -0.669 0.000 2.056 155 L HA -0.138 4.203 4.340 0.002 0.000 0.207 155 L C 1.788 178.496 176.870 -0.269 0.000 1.078 155 L CA 1.150 55.713 54.840 -0.461 0.000 0.749 155 L CB -0.115 41.765 42.059 -0.299 0.000 0.901 155 L HN -0.114 nan 8.230 nan 0.000 0.433 156 D N -0.455 119.809 120.400 -0.227 0.000 2.178 156 D HA -0.206 4.435 4.640 0.002 0.000 0.201 156 D C 2.092 178.341 176.300 -0.085 0.000 0.980 156 D CA 0.949 54.876 54.000 -0.121 0.000 0.842 156 D CB -0.039 40.687 40.800 -0.122 0.000 0.948 156 D HN 0.248 nan 8.370 nan 0.000 0.472 157 K N -0.212 120.074 120.400 -0.191 0.000 2.057 157 K HA -0.121 4.201 4.320 0.002 0.000 0.206 157 K C 1.834 178.365 176.600 -0.116 0.000 1.050 157 K CA 0.808 57.025 56.287 -0.117 0.000 0.935 157 K CB -0.071 32.294 32.500 -0.225 0.000 0.715 157 K HN -0.047 nan 8.250 nan 0.000 0.439 158 F N 1.413 121.154 119.950 -0.348 0.000 2.113 158 F HA -0.147 4.381 4.527 0.002 0.000 0.297 158 F C 2.233 177.808 175.800 -0.375 0.000 1.103 158 F CA 0.461 58.070 58.000 -0.651 0.000 1.248 158 F CB -1.301 37.138 39.000 -0.936 0.000 0.999 158 F HN 0.058 nan 8.300 nan 0.000 0.475 159 L N -0.144 121.098 121.223 0.032 0.000 1.990 159 L HA -0.248 4.093 4.340 0.002 0.000 0.213 159 L C 2.324 179.272 176.870 0.131 0.000 1.072 159 L CA 1.975 56.853 54.840 0.063 0.000 0.755 159 L CB -1.329 40.788 42.059 0.096 0.000 0.889 159 L HN 0.335 nan 8.230 nan 0.000 0.432 160 W N 0.114 121.398 121.300 -0.027 0.000 2.317 160 W HA -0.287 4.373 4.660 0.001 0.000 0.318 160 W C 2.366 178.996 176.519 0.185 0.000 1.227 160 W CA 2.114 59.475 57.345 0.028 0.000 1.269 160 W CB -1.064 28.367 29.460 -0.049 0.000 1.155 160 W HN 0.233 nan 8.180 nan 0.000 0.484 161 F N 0.091 119.900 119.950 -0.235 0.000 2.126 161 F HA -0.277 4.251 4.527 0.002 0.000 0.299 161 F C 2.386 178.087 175.800 -0.164 0.000 1.096 161 F CA 1.350 59.135 58.000 -0.358 0.000 1.255 161 F CB -0.540 38.435 39.000 -0.042 0.000 0.997 161 F HN -0.140 nan 8.300 nan 0.000 0.479 162 I N 0.291 120.938 120.570 0.128 0.000 2.090 162 I HA -0.304 3.868 4.170 0.002 0.000 0.236 162 I C 2.218 178.353 176.117 0.030 0.000 1.064 162 I CA 1.538 62.862 61.300 0.040 0.000 1.324 162 I CB -0.638 37.321 38.000 -0.068 0.000 1.044 162 I HN 0.111 nan 8.210 nan 0.000 0.399 163 E N 0.504 120.737 120.200 0.056 0.000 2.171 163 E HA -0.203 4.148 4.350 0.002 0.000 0.197 163 E C 2.193 178.831 176.600 0.063 0.000 0.997 163 E CA 1.488 57.933 56.400 0.075 0.000 0.810 163 E CB -0.102 29.671 29.700 0.121 0.000 0.738 163 E HN 0.377 nan 8.360 nan 0.000 0.467 164 S N 0.567 116.283 115.700 0.027 0.000 2.522 164 S HA 0.002 4.474 4.470 0.002 0.000 0.227 164 S C 1.334 175.916 174.600 -0.030 0.000 0.986 164 S CA 0.254 58.452 58.200 -0.004 0.000 0.929 164 S CB 0.038 63.162 63.200 -0.126 0.000 0.769 164 S HN 0.262 nan 8.310 nan 0.000 0.529 165 N N 0.895 119.574 118.700 -0.035 0.000 2.373 165 N HA 0.196 4.937 4.740 0.002 0.000 0.181 165 N C 0.049 175.557 175.510 -0.003 0.000 1.082 165 N CA 0.183 53.209 53.050 -0.039 0.000 0.885 165 N CB 0.280 38.731 38.487 -0.060 0.000 0.977 165 N HN 0.392 nan 8.380 nan 0.000 0.462 166 I N 2.280 122.860 120.570 0.016 0.000 2.452 166 I HA -0.006 4.165 4.170 0.002 0.000 0.287 166 I C 0.922 177.055 176.117 0.027 0.000 1.079 166 I CA 0.009 61.326 61.300 0.029 0.000 1.387 166 I CB 0.558 38.582 38.000 0.039 0.000 1.404 166 I HN -0.071 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.713 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440